Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)met -hylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, disodium salt (CAS 3844-45-9) — Citrus N/A Note Fragrance Ingredient
Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)met -hylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, disodium salt
CAS 3844-45-9
What Is Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)met -hylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, disodium salt?
This synthetic compound is a specialized dye used in industrial applications and some niche cosmetic formulations. Consumers might encounter it as a colorant in certain hair dyes or textile products. While not commonly used in perfumery, its chemical properties make it valuable for creating stable, vibrant colors in products where both hue and longevity are required.
Safety Profile
PROFESSIONAL USEWhat Does Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)met -hylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, disodium salt Smell Like?
This compound is primarily a dye and does not possess significant olfactory characteristics. Its application is focused on visual rather than aromatic properties, making it unsuitable for traditional fragrance use.
2D Molecular Structure
SMILES: [Na+].[Na+].CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O)C1=C(C=CC=C1)S([O-])(=O)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
This compound belongs to the class of triarylmethane dyes, known for their intense coloration and stability. It is synthesized through complex sulfonation and amination reactions of aromatic precursors. The presence of multiple sulfonate groups enhances its water solubility, making it particularly useful in aqueous formulations.
Physical & Chemical Properties
| Color | Intense dye (specific color not specified) |
|---|---|
| Solubility | Water-soluble |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial Dyes | 0.1-1% | Up to 5% | Used as a colorant |
| Cosmetic Colorants | Trace amounts | Up to 0.5% | Restricted use |
Classic Accords
Tip: This compound should only be used by professionals in controlled industrial or cosmetic dye applications.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not regulated by IFRA as it is not a fragrance ingredient.
RIFM Assessment
No RIFM assessment available as it is not a fragrance material.
Sustainability
As a synthetic dye, its environmental impact depends on manufacturing processes and disposal methods. Proper handling is required to prevent water contamination due to its high solubility and potential persistence.
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Ingredient Data Sheet
CAS 3844-45-9Physical Properties
| Molecular Weight | 792.9 g/mol🔬 PubChem |
| Boiling Point | 441 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| SMILES | CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+]🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
Odor & Flavor
| Functional Groups | alkenearomatic💻 RDKit |
Physical data: PubChem (NIH/NLM), U.S. EPA CompTox Dashboard, EPA OPERA models, RDKit. Odor & flavor: Arctander (Perfume & Flavor Chemicals), Fenaroli's Handbook of Flavor Ingredients, Leffingwell. Thresholds: van Gemert (Compilations of Odour Threshold Values). Regulatory: IFRA Standards 51st, FEMA GRAS. Trade names: Surburg (Common Fragrance & Flavor Materials). All data compiled and cross-referenced for perfumertools.com.
Physicochemical Properties
DTXSID: DTXSID2020189
Physical Properties
| Molecular Weight | 792.84 g/mol🔬 EPA CompTox |
| Boiling Point | 441 °C📊 OPERA |
| Melting Point | 233 °C📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.54 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 0.02 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | -1.88 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 9.61 Log10 unitless📊 OPERA |
| Water Solubility | 0.404 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 177.85 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 10 count💻 Computed |
| Rotatable Bonds | 12 count💻 Computed |
| Aromatic Rings | 4 count💻 Computed |
| Molar Refractivity | 190.2 cm^3/mol💻 Computed |
Data Sources:
🔬 EPA Experimental data from U.S. EPA CompTox Chemicals Dashboard & CTX APIs. 📊 OPERA Predicted using EPA's OPERA QSAR models. 💻 Computed Calculated from SMILES using RDKit.
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